3-ethyl-2-[(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium iodide

• ChemBase ID: 158676
• Molecular Formular: C19H19IN2S2
• Molecular Mass: 466.40203
• Monoisotopic Mass: 466.00343862
• SMILES: CC[n+]1c2ccccc2sc1/C=c/1\n(c2ccccc2s1)CC.[I-]
• Canonical SMILES: CC[n+]1c(/C=c\2/sc3c(n2CC)cccc3)sc2c1cccc2.[I-]
• InChI: InChI=1S/C19H19N2S2.HI/c1-3-20-14-9-5-7-11-16(14)22-18(20)13-19-21(4-2)15-10-6-8-12-17(15)23-19;/h5-13H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: XWUVSDMFUQTKQC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-[(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium iodide
• IUPAC Traditional name: 3-ethyl-2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium iodide
• Synonyms: 3,3′-Diethylthiacyanine iodide

Database IDs

• CAS Number: 2197-01-5
• EC Number: 218-593-1
• MDL Number: MFCD00050309
• PubChem SID: 162252812; 24864143
• PubChem CID: 6436899

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4628623
• LogD (pH = 7.4): 1.4628623
• Log P: 1.4628623
• Molar Refractivity: 121.7994 cm^3
• Polarizability: 39.788708 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 424 nm

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Compostion: Dye content, ~97%
• Empirical Formula (Hill Notation): C19H19IN2S2

DETAILS

Sigma Aldrich - 390410

Packaging
1 g in glass bottle